ACCESSION: MSBNK-Nihon_Univ-NU000060
RECORD_TITLE: 3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.12.03, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Momose, T., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Hyocholic Acid Methyl ester
CH$NAME: gamma-Muricholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₅
CH$EXACT_MASS: 422.30322
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1
CH$LINK: LIPIDBANK BBA0064
CH$LINK: NIKKAJI J1.322.131F
CH$LINK: INCHIKEY ZODJZVRYUQWYON-QFFHYBKKSA-N

AC$INSTRUMENT: JEOL JMS-01SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 170 C

MS$FOCUSED_ION: BASE_PEAK 55.0
MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a5m-8953000000-622be9144bad10ffd618
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
  51.0 19 19
  53.0 168 168
  54.0 40 40
  55.0 999 999
  56.0 74 74
  57.0 242 242
  58.0 23 23
  59.0 193 193
  60.0 33 33
  66.0 63 63
  67.0 527 527
  68.0 142 142
  69.0 348 348
  70.0 99 99
  71.0 80 80
  73.0 187 187
  74.0 155 155
  75.0 14 14
  77.0 200 200
  78.0 44 44
  79.0 449 449
  80.0 100 100
  81.0 720 720
  82.0 140 140
  83.0 279 279
  84.0 49 49
  85.0 105 105
  86.0 21 21
  87.0 77 77
  88.0 17 17
  91.0 389 389
  92.0 87 87
  93.0 561 561
  94.0 243 243
  95.0 879 879
  96.0 148 148
  97.0 136 136
  98.0 34 34
  99.0 63 63
  101.0 48 48
  103.0 28 28
  104.0 25 25
  105.0 344 344
  106.0 125 125
  107.0 435 435
  108.0 215 215
  109.0 305 305
  110.0 70 70
  111.0 80 80
  112.0 26 26
  113.0 29 29
  115.0 121 121
  116.0 28 28
  117.0 88 88
  118.0 50 50
  119.0 252 252
  120.0 114 114
  121.0 274 274
  122.0 106 106
  123.0 184 184
  124.0 61 61
  125.0 157 157
  126.0 28 28
  127.0 22 22
  128.0 33 33
  129.0 56 56
  130.0 29 29
  131.0 154 154
  132.0 74 74
  133.0 237 237
  134.0 88 88
  135.0 223 223
  136.0 91 91
  137.0 124 124
  138.0 117 117
  139.0 41 41
  140.0 22 22
  141.0 92 92
  142.0 41 41
  143.0 96 96
  144.0 41 41
  145.0 183 183
  146.0 85 85
  147.0 200 200
  148.0 110 110
  149.0 146 146
  150.0 94 94
  151.0 58 58
  152.0 17 17
  153.0 21 21
  154.0 34 34
  155.0 55 55
  156.0 73 73
  157.0 117 117
  158.0 62 62
  159.0 168 168
  160.0 78 78
  161.0 149 149
  162.0 80 80
  163.0 85 85
  164.0 29 29
  165.0 29 29
  166.0 11 11
  167.0 23 23
  168.0 50 50
  169.0 70 70
  170.0 28 28
  171.0 100 100
  172.0 62 62
  173.0 110 110
  174.0 63 63
  175.0 128 128
  176.0 48 48
  177.0 69 69
  178.0 23 23
  179.0 19 19
  180.0 33 33
  181.0 17 17
  183.0 45 45
  184.0 26 26
  185.0 96 96
  186.0 33 33
  187.0 83 83
  188.0 34 34
  189.0 73 73
  190.0 37 37
  191.0 33 33
  192.0 15 15
  193.0 21 21
  194.0 17 17
  195.0 32 32
  196.0 12 12
  197.0 72 72
  198.0 77 77
  199.0 106 106
  200.0 37 37
  201.0 102 102
  202.0 44 44
  203.0 58 58
  204.0 18 18
  205.0 22 22
  207.0 18 18
  208.0 32 32
  209.0 37 37
  210.0 19 19
  211.0 213 213
  212.0 61 61
  213.0 105 105
  214.0 41 41
  215.0 110 110
  216.0 50 50
  217.0 95 95
  217.8 32 32
  219.0 23 23
  221.0 17 17
  222.0 7 7
  225.0 33 33
  226.0 78 78
  227.0 61 61
  228.0 21 21
  229.0 193 193
  230.0 70 70
  231.0 80 80
  232.0 36 36
  233.0 28 28
  234.0 10 10
  235.0 17 17
  236.8 18 18
  239.0 48 48
  240.0 21 21
  241.0 29 29
  242.0 15 15
  243.0 56 56
  244.0 129 129
  245.0 70 70
  246.0 21 21
  247.0 87 87
  248.0 51 51
  249.0 56 56
  250.0 35 35
  251.0 23 23
  252.0 23 23
  253.0 214 214
  254.0 52 52
  255.0 32 32
  256.0 21 21
  257.0 29 29
  258.0 22 22
  259.0 18 18
  260.0 14 14
  261.0 23 23
  262.0 85 85
  263.0 32 32
  264.0 17 17
  265.0 25 25
  266.0 26 26
  267.0 18 18
  269.0 23 23
  270.0 36 36
  271.0 521 521
  272.0 117 117
  273.0 30 30
  274.0 21 21
  275.0 22 22
  276.0 15 15
  277.0 18 18
  278.0 26 26
  279.0 32 32
  280.0 236 236
  281.0 76 76
  282.0 19 19
  283.0 14 14
  287.0 16 16
  288.0 28 28
  289.0 152 152
  290.0 59 59
  291.0 25 25
  292.0 52 52
  293.0 23 23
  295.0 21 21
  299.0 29 29
  300.0 25 25
  301.0 15 15
  302.0 32 32
  303.0 29 29
  304.0 15 15
  305.0 18 18
  310.0 14 14
  311.0 15 15
  312.0 21 21
  313.0 116 116
  314.0 79 79
  315.0 39 39
  316.0 21 21
  317.0 11 11
  318.0 7 7
  321.0 15 15
  322.0 3 3
  326.0 4 4
  327.0 43 43
  328.0 29 29
  329.0 14 14
  330.0 15 15
  331.0 90 90
  332.0 30 30
  337.0 48 48
  338.0 23 23
  339.0 26 26
  340.0 12 12
  341.0 11 11
  342.0 8 8
  343.0 17 17
  345.0 14 14
  347.0 4 4
  348.0 3 3
  349.0 25 25
  353.0 106 106
  354.0 50 50
  355.0 62 62
  356.0 19 19
  357.0 22 22
  358.0 23 23
  359.0 22 22
  369.0 212 212
  370.0 52 52
  371.0 44 44
  372.0 102 102
  373.0 33 33
  374.0 40 40
  384.0 10 10
  386.0 226 226
  387.0 730 730
  388.0 189 189
  389.0 28 28
  392.0 14 14
  402.0 17 17
  404.0 240 240
  405.0 69 69
  406.0 11 11
  420.0 14 14
  422.0 160 160
  423.0 44 44
//